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{
"id": "mp-540013",
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"structure_string": "Li2 Bi4 P6 O24\n1.0\n4.663945 7.798510 0.000000\n-4.663945 7.798510 0.000000\n0.000000 4.993229 7.663827\nLi Bi P O\n2 4 6 24\ndirect\n0.113398 0.886602 0.250000 Li\n0.886602 0.113398 0.750000 Li\n0.647125 0.147810 0.150480 Bi\n0.352875 0.852190 0.849520 Bi\n0.147810 0.647125 0.650480 Bi\n0.852190 0.352875 0.349520 Bi\n0.757428 0.957787 0.567297 P\n0.568038 0.431962 0.750000 P\n0.242572 0.042213 0.432703 P\n0.431962 0.568038 0.250000 P\n0.957787 0.757428 0.067297 P\n0.042213 0.242572 0.932703 P\n0.886118 0.766224 0.606671 O\n0.766224 0.886118 0.106671 O\n0.084746 0.812374 0.086753 O\n0.771841 0.016453 0.373123 O\n0.582567 0.537912 0.306035 O\n0.430739 0.033028 0.306628 O\n0.983547 0.228159 0.126877 O\n0.915254 0.187626 0.913247 O\n0.749391 0.413279 0.601039 O\n0.569261 0.966972 0.693372 O\n0.413279 0.749391 0.101039 O\n0.228159 0.983547 0.626877 O\n0.462088 0.417433 0.193965 O\n0.417433 0.462088 0.693965 O\n0.537912 0.582567 0.806035 O\n0.187626 0.915254 0.413247 O\n0.113882 0.233776 0.393329 O\n0.016453 0.771841 0.873123 O\n0.033028 0.430739 0.806628 O\n0.966972 0.569261 0.193372 O\n0.250609 0.586721 0.398961 O\n0.233776 0.113882 0.893329 O\n0.586721 0.250609 0.898961 O\n0.812374 0.084746 0.586753 O\n",
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{
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"volume": 356.7294940389561,
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"formula_full": "Rb2 In1 Sb1 Cl6",
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"formula_anonymous": "ABC2D6",
"energy": -36.64376027,
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},
{
"id": "mp-557411",
"created_at": "2022-09-04T14:42:02.057539Z",
"structure_string": "K1 Rb2 V1 F6\n1.0\n0.000000 4.529860 4.529860\n4.529860 0.000000 4.529860\n4.529860 4.529860 0.000000\nK Rb V F\n1 2 1 6\ndirect\n0.500000 0.500000 0.500000 K\n0.750000 0.750000 0.750000 Rb\n0.250000 0.250000 0.250000 Rb\n0.000000 0.000000 0.000000 V\n0.781403 0.218597 0.781403 F\n0.218597 0.218597 0.781403 F\n0.781403 0.781403 0.218597 F\n0.781403 0.218597 0.218597 F\n0.218597 0.781403 0.218597 F\n0.218597 0.781403 0.781403 F\n",
"nsites": 10,
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"elements": [
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"V",
"F"
],
"chemical_system": "F-K-Rb-V",
"density": 3.349318456116537,
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"volume": 185.90211697672254,
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"formula_full": "K1 Rb2 V1 F6",
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"formula_anonymous": "ABC2D6",
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{
"id": "mp-1200459",
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"structure_string": "Ba4 Li2 B20 O38\n1.0\n6.834169 0.000000 0.000000\n3.196996 11.138218 0.000000\n3.273870 4.909532 9.986523\nBa Li B O\n4 2 20 38\ndirect\n0.824217 0.481135 0.875931 Ba\n0.175783 0.518865 0.124069 Ba\n0.332134 0.964709 0.389001 Ba\n0.667866 0.035291 0.610999 Ba\n0.685381 0.360827 0.599754 Li\n0.314619 0.639173 0.400246 Li\n0.014036 0.781277 0.855321 B\n0.985964 0.218723 0.144679 B\n0.180896 0.630887 0.637756 B\n0.819104 0.369113 0.362244 B\n0.512210 0.794410 0.142130 B\n0.487790 0.205590 0.857870 B\n0.982066 0.812298 0.253954 B\n0.017934 0.187702 0.746046 B\n0.377692 0.806998 0.804425 B\n0.622308 0.193002 0.195575 B\n0.875759 0.001482 0.309722 B\n0.124241 0.998518 0.690278 B\n0.565455 0.640416 0.567124 B\n0.434545 0.359584 0.432876 B\n0.357603 0.277766 0.035692 B\n0.642397 0.722234 0.964308 B\n0.109099 0.237800 0.506437 B\n0.890901 0.762200 0.493563 B\n0.419584 0.453999 0.794596 B\n0.580416 0.546001 0.205404 B\n0.423302 0.407510 0.936079 O\n0.576698 0.592490 0.063921 O\n0.089389 0.096126 0.553890 O\n0.910611 0.903874 0.446110 O\n0.027208 0.725458 0.382735 O\n0.972792 0.274542 0.617265 O\n0.490921 0.338215 0.761335 O\n0.509079 0.661785 0.238665 O\n0.878932 0.693511 0.933118 O\n0.121068 0.306489 0.066882 O\n0.024713 0.098375 0.251824 O\n0.975287 0.901625 0.748176 O\n0.425549 0.173778 0.991225 O\n0.574451 0.826222 0.008775 O\n0.569737 0.548885 0.709631 O\n0.430263 0.451115 0.290369 O\n0.342058 0.694465 0.543593 O\n0.657942 0.305535 0.456407 O\n0.897741 0.942172 0.219779 O\n0.102259 0.057828 0.780221 O\n0.570811 0.769362 0.834961 O\n0.429189 0.230638 0.165039 O\n0.213050 0.524847 0.759025 O\n0.786950 0.475153 0.240975 O\n0.972822 0.254973 0.822184 O\n0.027178 0.745027 0.177816 O\n0.980111 0.671654 0.615691 O\n0.019889 0.328346 0.384309 O\n0.672722 0.752730 0.513162 O\n0.327278 0.247270 0.486838 O\n0.661123 0.083361 0.315500 O\n0.338877 0.916639 0.684500 O\n0.785496 0.261847 0.111935 O\n0.214504 0.738153 0.888065 O\n0.443263 0.882170 0.197176 O\n0.556737 0.117830 0.802824 O\n0.656120 0.553211 0.502266 O\n0.343880 0.446789 0.497734 O\n",
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"elements": [
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],
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"density": 3.0306169397211282,
"density_atomic": 0.0841907230832663,
"volume": 760.1787662127896,
"volume_molar": 7.152974270150861,
"formula_full": "Ba4 Li2 B20 O38",
"formula_reduced": "Ba2LiB10O19",
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"energy": -509.34302758,
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{
"id": "mp-1197250",
"created_at": "2022-09-04T14:42:01.786087Z",
"structure_string": "Ru4 N12 Cl12 O4\n1.0\n6.451147 0.000000 0.000000\n0.000000 11.426628 0.000000\n0.000000 0.000000 9.103384\nRu N Cl O\n4 12 12 4\ndirect\n0.000000 0.868450 0.750000 Ru\n0.500000 0.631550 0.250000 Ru\n0.000000 0.131550 0.250000 Ru\n0.500000 0.368450 0.750000 Ru\n0.000000 0.709896 0.750000 N\n0.500000 0.790104 0.250000 N\n0.000000 0.290104 0.250000 N\n0.500000 0.209896 0.750000 N\n0.809818 0.894357 0.909394 N\n0.690182 0.605643 0.409394 N\n0.309818 0.605643 0.090606 N\n0.190182 0.894357 0.590606 N\n0.190182 0.105643 0.090606 N\n0.309818 0.394357 0.590606 N\n0.690182 0.394357 0.909394 N\n0.809818 0.105643 0.409394 N\n0.282839 0.872049 0.919135 Cl\n0.217161 0.627951 0.419135 Cl\n0.782839 0.627951 0.080865 Cl\n0.717161 0.872049 0.580865 Cl\n0.717161 0.127951 0.080865 Cl\n0.782839 0.372049 0.580865 Cl\n0.217161 0.372049 0.919135 Cl\n0.282839 0.127951 0.419135 Cl\n0.000000 0.075514 0.750000 Cl\n0.500000 0.424486 0.250000 Cl\n0.000000 0.924486 0.250000 Cl\n0.500000 0.575514 0.750000 Cl\n0.000000 0.609014 0.750000 O\n0.500000 0.890986 0.250000 O\n0.000000 0.390986 0.250000 O\n0.500000 0.109014 0.750000 O\n",
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"formula_full": "Ru4 N12 Cl12 O4",
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"spacegroup": 60
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{
"id": "mp-1025754",
"created_at": "2022-09-04T14:42:06.448401Z",
"structure_string": "Te2 Mo2 W1 Se4\n1.0\n1.699242 -2.943173 0.000000\n1.699242 2.943173 0.000000\n0.000000 0.000000 31.418273\nTe Mo W Se\n2 2 1 4\ndirect\n0.000000 0.000000 0.406609 Te\n0.000000 0.000000 0.287339 Te\n0.000000 0.000000 0.115632 Mo\n0.333333 0.666667 0.347001 Mo\n0.000000 0.000000 0.578335 W\n0.333333 0.666667 0.063125 Se\n0.333333 0.666667 0.525648 Se\n0.333333 0.666667 0.168174 Se\n0.333333 0.666667 0.630977 Se\n",
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{
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"structure_string": "Ca4 Ti4 Ge4 O20\n1.0\n8.965938 0.000000 0.000000\n0.000000 6.771380 0.000000\n0.000000 2.995357 6.632911\nCa Ti Ge O\n4 4 4 20\ndirect\n0.424904 0.749849 0.243635 Ca\n0.924904 0.250151 0.256365 Ca\n0.575096 0.250151 0.756365 Ca\n0.075096 0.749849 0.743635 Ca\n0.245935 0.250988 0.014259 Ti\n0.745935 0.749012 0.485741 Ti\n0.754065 0.749012 0.985741 Ti\n0.254065 0.250988 0.514259 Ti\n0.431622 0.751446 0.747684 Ge\n0.931622 0.248554 0.752316 Ge\n0.568378 0.248554 0.252316 Ge\n0.068378 0.751446 0.247684 Ge\n0.458717 0.146756 0.107140 O\n0.958717 0.853244 0.392860 O\n0.541283 0.853244 0.892860 O\n0.041283 0.146756 0.607140 O\n0.039897 0.354304 0.894967 O\n0.539897 0.645696 0.605033 O\n0.960103 0.645696 0.105033 O\n0.460103 0.354304 0.394967 O\n0.305942 0.942786 0.580153 O\n0.805942 0.057214 0.919847 O\n0.694058 0.057214 0.419847 O\n0.194058 0.942786 0.080153 O\n0.316945 0.248982 0.749750 O\n0.816945 0.751018 0.750250 O\n0.683055 0.751018 0.250250 O\n0.183055 0.248982 0.249750 O\n0.306063 0.560311 0.916002 O\n0.806063 0.439689 0.583998 O\n0.693937 0.439689 0.083998 O\n0.193937 0.560311 0.416002 O\n",
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{
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"structure_string": "Rb4 Fe2 O2 F10\n1.0\n4.726147 4.071450 0.000000\n-4.726147 4.071450 0.000000\n0.000000 0.000000 8.620117\nRb Fe O F\n4 2 2 10\ndirect\n0.720181 0.279819 0.000000 Rb\n0.720181 0.279819 0.500000 Rb\n0.279819 0.720181 0.000000 Rb\n0.279819 0.720181 0.500000 Rb\n0.222425 0.222425 0.750000 Fe\n0.777575 0.777575 0.250000 Fe\n0.996785 0.996785 0.750000 O\n0.003215 0.003215 0.250000 O\n0.452338 0.452338 0.750000 F\n0.547662 0.547662 0.250000 F\n0.568837 0.976380 0.250000 F\n0.023620 0.431163 0.750000 F\n0.431163 0.023620 0.750000 F\n0.976380 0.568837 0.250000 F\n0.210607 0.210607 0.971619 F\n0.789393 0.789393 0.028381 F\n0.210607 0.210607 0.528381 F\n0.789393 0.789393 0.471619 F\n",
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{
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"structure_string": "Mg4 Ta2 V2 O12\n1.0\n7.555116 0.000000 0.000000\n0.000000 5.222228 0.000000\n0.000000 0.028908 5.444908\nMg Ta V O\n4 2 2 12\ndirect\n0.750000 0.995779 0.041975 Mg\n0.750000 0.516784 0.565092 Mg\n0.250000 0.483216 0.434908 Mg\n0.250000 0.004221 0.958025 Mg\n0.000000 0.000000 0.500000 Ta\n0.500000 0.000000 0.500000 Ta\n0.000000 0.500000 0.000000 V\n0.500000 0.500000 0.000000 V\n0.430713 0.171581 0.188684 O\n0.569222 0.686830 0.321131 O\n0.569287 0.828419 0.811316 O\n0.069222 0.313170 0.678869 O\n0.250000 0.864240 0.556793 O\n0.430778 0.313170 0.678869 O\n0.930778 0.686830 0.321131 O\n0.069287 0.171581 0.188684 O\n0.750000 0.382389 0.941868 O\n0.930713 0.828419 0.811316 O\n0.250000 0.617611 0.058132 O\n0.750000 0.135760 0.443207 O\n",
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{
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{
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{
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}